smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1	ZINC000000602506	562918505	/nfs/dbraw/zinc/91/85/05/562918505.db2.gz	AUXZCLHKLUWDDZ-UHFFFAOYSA-N	1	0	480.631	0.867	10	0		JCAERO
[NH3+]C[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NCc2cccc(I)c2)O[C@@H]1CO	ZINC000013528567	562971911	/nfs/dbraw/zinc/97/19/11/562971911.db2.gz	WNYCSKXAMBKIQP-HOPMXRPOSA-N	1	0	496.309	0.869	10	0		JCAERO
CC[NH+](CC)CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1	ZINC000015868843	556047185	/nfs/dbraw/zinc/04/71/85/556047185.db2.gz	VIXDKCSTJZAOSW-UHFFFAOYSA-N	1	0	462.638	0.263	10	0		JCAERO
COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3c2=O)cc1	ZINC000020107284	563015609	/nfs/dbraw/zinc/01/56/09/563015609.db2.gz	UXAXPFPUFRUHEO-UHFFFAOYSA-N	1	0	492.580	0.878	10	0		JCAERO
CC[NH+](CC)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21	ZINC000020279506	555750240	/nfs/dbraw/zinc/75/02/40/555750240.db2.gz	FIBZFYDIXVXLMZ-UHFFFAOYSA-N	1	0	468.576	0.281	10	0		JCAERO
Cn1c(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)[N@@H+]3C)nc2ccccc21	ZINC000022921144	555975008	/nfs/dbraw/zinc/97/50/08/555975008.db2.gz	YUGIDVJZANTPKM-WGGBDISSSA-N	1	0	454.575	0.585	10	0	biogenic	JCAERO
CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000030726597	560090826	/nfs/dbraw/zinc/09/08/26/560090826.db2.gz	MODXUQZMEBLSJD-DIZROUMASA-N	1	0	467.603	0.271	10	0	biogenic,in-vitro	JCAERO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000039829666	563136923	/nfs/dbraw/zinc/13/69/23/563136923.db2.gz	MNBHKGYCLBUIBC-UFYCRDLUSA-N	1	0	468.558	0.117	10	0		JCAERO
COc1ccccc1N1CCN(C(=O)Cn2ncc3c2ncnc3N2CC[NH+](C)CC2)CC1	ZINC000065295166	569670262	/nfs/dbraw/zinc/67/02/62/569670262.db2.gz	REGLQZNJIGVDSW-UHFFFAOYSA-N	1	0	450.547	0.936	10	0		JCAERO
CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000071788416	569698325	/nfs/dbraw/zinc/69/83/25/569698325.db2.gz	YMVGVQDYIOBRJU-KSSFIOAISA-N	1	0	473.530	0.295	10	0		JCAERO
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc([C@@H]3CCCN3C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311650	569705892	/nfs/dbraw/zinc/70/58/92/569705892.db2.gz	UAQWMMHGSAADBO-PAXOCGFSSA-N	1	0	493.533	0.996	10	0	in-vitro	JCAERO
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc([C@H]3CCCN3C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311653	569705873	/nfs/dbraw/zinc/70/58/73/569705873.db2.gz	UAQWMMHGSAADBO-JHXGOWNISA-N	1	0	493.533	0.996	10	0	in-vitro	JCAERO